2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid

C13H15FN2O4 — CID 83071015

IUPAC2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c1-2-13(12(17)18)4-3-5-15(13)10-6-9(14)7-11(8-10)16(19)20/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyBWWSEHWNZOKLIZ-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.57
Rot. Bonds4

About 2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 83071015) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid
PubChem CID83071015
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c1-2-13(12(17)18)4-3-5-15(13)10-6-9(14)7-11(8-10)16(19)20/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyBWWSEHWNZOKLIZ-UHFFFAOYSA-N
XLogP2.57
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 115981142
1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine
CID 80748110
2-ethyl-1-(5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 83076066
1-(3-fluoro-5-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115093
2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075644
1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075739
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine
CID 80753340
3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 115981062
1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977719
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115980885
2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658097

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid (CID 83071015) is 2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BWWSEHWNZOKLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-2-13(12(17)18)4-3-5-15(13)10-6-9(14)7-11(8-10)16(19)20/h6-8H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83071015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).